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Rasagiline Dipropynyl HCl structure
Rasagiline Dipropynyl HCl structure

Rasagiline Dipropynyl HCl

Iupac Name:7-fluoro-6-nitro-3H-quinazolin-4-one
CAS No.: 162012-69-3
Molecular Weight:209.14
Modify Date.: 2022-03-26 19:49
1. Names and Identifiers
1.1 Name
Rasagiline Dipropynyl HCl
1.2 Synonyms

1H-Inden-1-amine, 2,3-dihydro-N,N-di-2-propyn-1-yl- Indan-1-yl-di-prop-2-ynyl-amine N,N-di(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine N,N-Dipropynyl-1-indanamine

1.3 CAS No.
162012-69-3
1.4 CID
135398507
1.5 Molecular Formula
C13H8Cl2N2 (isomer)
1.6 Inchi
InChI=1S/C8H4FN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
1.7 InChkey
VTUAEMSZEIGQRM-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=C2C(=CC(=C1[N+](=O)[O-])F)N=CNC2=O
1.9 Isomers Smiles
C1=C2C(=CC(=C1[N+](=O)[O-])F)N=CNC2=O
2. Properties
3.1 Melting point
282-285 °C(Solv: acetic acid (64-19-7))
3.1 Refractive index
1.713
3.1 Vapour pressure
7.46E-07mmHg at 25°C
3.1 Precise Quality
209.02400
3.1 PSA
91.57000
3.1 logP
1.49360
3. Safety and Handling
4.1 Risk Statements
36
4.1 Safety Statements
26
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 209.14g/mol
  • Molecular Formula: C13H8Cl2N2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.6
  • Exact Mass: 209.02366916
  • Monoisotopic Mass: 209.02366916
  • Complexity: 328
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 87.3
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBzMQAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHwAUAAAADAiBmAwxwILQQACpAiVTdwCCAAEkAgAhiIEIZMoIIDqA3JGEIYhgggAIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==
7. Realated Product Infomation